Allyl sorbate

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  • Identifiers

    CAS number
    7493-75-6

    Molecular formula
    C9H12O2

    SMILES
    C/C=C/C=C/C(=O)OCC=C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 94.83%
    Sweet 70.26%
    Pineapple 67.51%
    Green 61.79%
    Tropical 58.87%
    Apple 42.05%
    Pear 36.53%
    Fresh 36.12%
    Pungent 36.09%
    Sharp 35.23%

     

    Flavor
    Fruity 27.53%
    Pungent 24.54%
    Spicy 22.94%
    Sweet 22.79%
    Filbert 19.82%
    Cucumber skin 19.06%
    Matches 18.9%
    Red hots 18.84%
    Formyl 18.69%
    Pear skin 18.66%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    7.69 (neutral)

    Molecular weight
    152.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    205°C

    Flash point

    • 79.87 ˚C est.

    Solubility expt.

    • Soluble in ethanol

  • Synonyms

    • ALLYL SORBATE
    • Allyl hexadienoate
    • 7493-75-6
    • Allyl 2,4-hexadienoate
    • Sorbic acid, allyl ester
    • Allyl hexa-2,4-dienoate
    • 2-Propenyl 2,4-hexadienoate
    • 2,4-Hexadienoic acid, 2-propenyl ester, (2E,4E)-
    • prop-2-enyl (2E,4E)-hexa-2,4-dienoate
    • 30895-79-5
    • FEMA No. 2041
    • 2,4-Hexadienoic acid, 2-propenyl ester
    • 2,4-Hexadienoic acid, 2-propen-1-yl ester, (2E,4E)-
    • EINECS 231-336-8
    • EINECS 275-698-5
    • 2,4-Hexadienoic acid, 2-propenyl ester, (E,E)-
    • 2-Propenyl 2,4-hexadienoate, (E,E)-
    • ALLYL SORBATE [FHFI]
    • AI3-21792
    • 2-Propenyl 2,4-hexadienoate, trans,trans-
    • 71617-07-7
    • 437U27070O
    • allyl (2E,4E)-2,4-hexadienoate
    • PROP-2-EN-1-YL (2E,4E)-HEXA-2,4-DIENOATE
    • DTXSID20864080
    • UNII-437U27070O
    • CHEMBL246378
    • SCHEMBL1123521
    • DTXCID10812631
    • DTXSID90884391
    • CHEBI:179256
    • LMFA07010740
    • (E,E)-2-Propenyl 2,4-hexadienoate
    • AKOS006230361
    • trans,trans-2-Propenyl 2,4-hexadienoate
    • 2-Propen-1-yl (2E,4E)-2,4-hexadienoate
    • (2E,4E)-hexa-2,4-dienoic acid allyl ester
    • 2-Propenyl ester(E,E)-2,4-Hexadienoic acid
    • 2-Propenyl ester(2E,4E)-2,4-Hexadienoic acid
    • 2-Propen-1-yl ester(2E,4E)-2,4-Hexadienoic acid
    • Q27258625

  • Applications

    Allyl sorbate, CAS 7493-75-6, is the allyl ester of sorbic acid. It is used as a fragrance ingredient and fixative in perfumery and flavor applications; it also serves as a reactive diluent and potential crosslinking monomer in coatings, inks, and adhesives due to its allyl functionality; it can function as an intermediate in the synthesis of sorbate derivatives for polymer/plastic formulations; it may be employed in cosmetics/personal care formulations as a fragrance component; and it may be used as a fragrance ingredient in household cleaning products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 729.48
    methanol 770.97
    isopropanol 435.77
    water 0.22
    ethyl acetate 739.61
    n-propanol 484.54
    acetone 917.81
    n-butanol 496.11
    acetonitrile 526.0
    DMF 1339.23
    toluene 298.08
    isobutanol 357.8
    1,4-dioxane 732.82
    methyl acetate 597.34
    THF 1222.21
    2-butanone 768.38
    n-pentanol 382.36
    sec-butanol 475.67
    n-hexane 80.11
    ethylene glycol 97.99
    NMP 1020.4
    cyclohexane 105.73
    DMSO 1142.82
    n-butyl acetate 629.25
    n-octanol 183.14
    chloroform 1023.0
    n-propyl acetate 418.92
    acetic acid 602.42
    dichloromethane 1160.99
    cyclohexanone 830.81
    propylene glycol 147.65
    isopropyl acetate 404.93
    DMAc 1056.19
    2-ethoxyethanol 434.36
    isopentanol 446.21
    n-heptane 43.61
    ethyl formate 355.77
    1,2-dichloroethane 832.05
    n-hexanol 449.12
    2-methoxyethanol 718.31
    isobutyl acetate 257.34
    tetrachloromethane 107.31
    n-pentyl acetate 262.64
    transcutol 1669.53
    n-heptanol 146.69
    ethylbenzene 194.64
    MIBK 351.24
    2-propoxyethanol 570.22
    tert-butanol 634.17
    MTBE 595.2
    2-butoxyethanol 262.13
    propionic acid 390.19
    o-xylene 193.56
    formic acid 133.63
    diethyl ether 620.48
    m-xylene 204.72
    p-xylene 225.89
    chlorobenzene 381.93
    dimethyl carbonate 203.73
    n-octane 19.6
    formamide 222.35
    cyclopentanone 966.95
    2-pentanone 648.06
    anisole 387.02
    cyclopentyl methyl ether 576.68
    gamma-butyrolactone 948.79
    1-methoxy-2-propanol 572.93
    pyridine 730.27
    3-pentanone 448.03
    furfural 709.11
    n-dodecane 19.56
    diethylene glycol 370.25
    diisopropyl ether 171.82
    tert-amyl alcohol 586.97
    acetylacetone 592.3
    n-hexadecane 22.19
    acetophenone 354.59
    methyl propionate 514.27
    isopentyl acetate 505.39
    trichloroethylene 1451.36
    n-nonanol 153.69
    cyclohexanol 427.29
    benzyl alcohol 280.64
    2-ethylhexanol 266.8
    isooctanol 124.15
    dipropyl ether 274.38
    1,2-dichlorobenzene 335.88
    ethyl lactate 166.31
    propylene carbonate 509.76
    n-methylformamide 434.26
    2-pentanol 384.57
    n-pentane 67.26
    1-propoxy-2-propanol 431.56
    1-methoxy-2-propyl acetate 435.94
    2-(2-methoxypropoxy) propanol 356.72
    mesitylene 127.23
    ε-caprolactone 659.92
    p-cymene 117.48
    epichlorohydrin 1056.42
    1,1,1-trichloroethane 617.33
    2-aminoethanol 215.41
    morpholine-4-carbaldehyde 717.46
    sulfolane 1051.62
    2,2,4-trimethylpentane 44.77
    2-methyltetrahydrofuran 953.99
    n-hexyl acetate 412.9
    isooctane 34.42
    2-(2-butoxyethoxy)ethanol 438.66
    sec-butyl acetate 297.89
    tert-butyl acetate 429.79
    decalin 66.51
    glycerin 174.64
    diglyme 775.09
    acrylic acid 314.49
    isopropyl myristate 156.69
    n-butyric acid 609.16
    acetyl acetate 390.69
    di(2-ethylhexyl) phthalate 150.79
    ethyl propionate 379.34
    nitromethane 890.06
    1,2-diethoxyethane 553.39
    benzonitrile 358.01
    trioctyl phosphate 102.66
    1-bromopropane 542.59
    gamma-valerolactone 879.27
    n-decanol 114.28
    triethyl phosphate 167.37
    4-methyl-2-pentanol 210.21
    propionitrile 442.11
    vinylene carbonate 427.85
    1,1,2-trichlorotrifluoroethane 593.91
    DMS 327.43
    cumene 126.75
    2-octanol 117.87
    2-hexanone 456.25
    octyl acetate 197.98
    limonene 189.2
    1,2-dimethoxyethane 776.72
    ethyl orthosilicate 157.61
    tributyl phosphate 147.96
    diacetone alcohol 440.95
    N,N-dimethylaniline 271.95
    acrylonitrile 540.29
    aniline 319.59
    1,3-propanediol 320.18
    bromobenzene 420.52
    dibromomethane 797.9
    1,1,2,2-tetrachloroethane 1067.49
    2-methyl-cyclohexyl acetate 275.79
    tetrabutyl urea 197.22
    diisobutyl methanol 148.84
    2-phenylethanol 302.54
    styrene 267.12
    dioctyl adipate 236.09
    dimethyl sulfate 328.87
    ethyl butyrate 377.87
    methyl lactate 208.28
    butyl lactate 201.23
    diethyl carbonate 259.77
    propanediol butyl ether 262.11
    triethyl orthoformate 232.52
    p-tert-butyltoluene 111.57
    methyl 4-tert-butylbenzoate 264.29
    morpholine 928.78
    tert-butylamine 405.61
    n-dodecanol 90.41
    dimethoxymethane 645.03
    ethylene carbonate 342.63
    cyrene 277.68
    2-ethoxyethyl acetate 371.49
    2-ethylhexyl acetate 379.12
    1,2,4-trichlorobenzene 405.73
    4-methylpyridine 740.46
    dibutyl ether 281.75
    2,6-dimethyl-4-heptanol 148.84
    DEF 771.18
    dimethyl isosorbide 535.14
    tetrachloroethylene 587.98
    eugenol 276.86
    triacetin 349.42
    span 80 292.55
    1,4-butanediol 136.45
    1,1-dichloroethane 738.53
    2-methyl-1-pentanol 366.29
    methyl formate 326.38
    2-methyl-1-butanol 428.21
    n-decane 30.67
    butyronitrile 501.18
    3,7-dimethyl-1-octanol 209.15
    1-chlorooctane 141.49
    1-chlorotetradecane 57.81
    n-nonane 29.58
    undecane 23.72
    tert-butylcyclohexane 62.13
    cyclooctane 30.83
    cyclopentanol 396.28
    tetrahydropyran 872.04
    tert-amyl methyl ether 480.88
    2,5,8-trioxanonane 581.22
    1-hexene 313.59
    2-isopropoxyethanol 325.36
    2,2,2-trifluoroethanol 134.17
    methyl butyrate 534.11

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction